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applied-ai-for-materials

Course materials for "Applied AI for Materials Science and Engineering"

betterposter-latex-template

LaTeX Template for Mike Morrison's #betterposter

box_archive

Scripts to tar, compress, and upload large datasets to Box. The scripts use GNU Tar's multivolume feature to keep each file's size less than 15 GB and Slurm to parallelize uploading the archives.

ci_helloworld

colvars

Collective variables module for molecular simulation and analysis programs

cppdft

Basic Density Functional Theory - made to be modular

crawfordprogrammingprojects

C++ Programming Tutorial in Chemistry

csc_workshops

dftcxx

C++ based DFT program for educational purposes

dftfe

DFT-FE: Real-space DFT calculations using Finite Elements

digital-history

Repository for Text Mining as Historical Method

docker-hello-world

Example hello world container showing how to use GitHub Container Registry

ds_1300_notebooks

focus-beamertheme

Focus: a minimalist presentation theme for LaTeX Beamer.

get_hansard_data

Script to pull down Hansard data until API works.

git-novice

Software Carpentry introduction to Git for novices.

hfcxx

Hartree-Fock C++ code

inquiry-for-philologic-analysis

irc

Transfrormation between Cartesian coordinates and redundant internal coordinates

local_mode_scripts

m2_text_mining_tutorial

Text Mining Using R on M2

machinelearningnotebooks

matlab_real_space

Electronic structure code for molecules and clusters

moleculex

planets

pteros

Modern and fast molecular analysis and modeling library for C++ and Python

python-novice-gapminder

Introduction to Python for non-programmers using gapminder data

qml

QML: Quantum Machine Learning

r_workflow_template

r_workflow_template_example